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ID: ALA4128743
Max Phase: Preclinical
Molecular Formula: C35H47As2N2O6S6+
Molecular Weight: 934.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc([As]4SCCS4)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc([As]3SCCS3)cc21
Standard InChI: InChI=1S/C35H46As2N2O6S6/c1-34(2)28-24-26(36-46-18-19-47-36)12-14-30(28)38(16-5-7-22-50(40,41)42)32(34)10-9-11-33-35(3,4)29-25-27(37-48-20-21-49-37)13-15-31(29)39(33)17-6-8-23-51(43,44)45/h9-15,24-25H,5-8,16-23H2,1-4H3,(H-,40,41,42,43,44,45)/p+1
Standard InChI Key: UDHHTMYURAAYGN-UHFFFAOYSA-O
Associated Targets(Human)
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)
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PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)
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PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
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PTPN13 Tchem Protein-tyrosine phosphatase 1E (88 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 934.01 | Molecular Weight (Monoisotopic): 933.0185 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Korntner S, Pomorski A, Krężel A, Bishop AC.. (2018) Optimized allosteric inhibition of engineered protein tyrosine phosphatases with an expanded palette of biarsenical small molecules., 26 (9): [PMID:29673715] [10.1016/j.bmc.2018.04.026] |
Source
Source(1):